• Formula : ZrCr2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.102
    b = 5.102
    c = 8.273
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.731
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnetic and X-ray diffraction study of Laves phases in the ternary syastems (Ti, Zr, Hf) - Cr - Al,
    Izvestiya Akademii Nauk SSSR, Metally 1984, 207 (1984)

Band structure with spin-orbit coupling